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FDA-ZINC00001732

 MMsINC code: MMs01724908
Type: Tautomer
Formula: C18H13ClFN3
SMILES:   Clc1cc2c(-n3c(CN=C2c2ccccc2F)cnc3C)cc1
InChI:   InChI=1/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.774 g/mol  logS: -5.17143  SlogP: 4.59062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218293  Sterimol/B1: 2.8148  Sterimol/B2: 5.53156  Sterimol/B3: 5.66344
  Sterimol/B4: 5.90645  Sterimol/L: 13.374 
 
 Surface and Volume Properties
  Accessible surface: 521.704  Positive charged surface: 277.159  Negative charged surface: 244.545  Volume: 291.5
  Hydrophobic surface: 476.337  Hydrophilic surface: 45.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01724907
FDA-ZINC00001732